[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate

C87H109BrN6O24Si2 — CID 72703728

About [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 72703728) has the molecular formula C87H109BrN6O24Si2 and a molecular weight of 1758.92 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate
• PubChem CID: 72703728
• Molecular Formula: C87H109BrN6O24Si2
• Molecular Weight: 1758.92 g/mol
• Exact Mass: 1756.62
• IUPAC Name: [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate
• SMILES: CC(=O)CCC(=O)O[C@@H]1[C@@H]2OC[C@H](O2)[C@@H](O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc5ccc6ccccc6c5)[C@H](OCc5ccc(Br)cc5)[C@H]4N=[N+]=[N-])[C@H](OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H](OC(=O)CCC(C)=O)[C@H]2N=[N+]=[N-])[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C87H109BrN6O24Si2/c1-52(95)33-41-67(98)113-76-70(92-94-90)83(117-74-64-49-106-84(111-64)79(114-68(99)42-34-53(2)96)77(74)104-44-55-25-17-14-18-26-55)110-66(51-108-120(12,13)87(7,8)9)72(76)118-85-80(115-81(100)60-30-21-16-22-31-60)78(105-45-56-27-19-15-20-28-56)73(63(112-85)48-101-54(3)97)116-82-69(91-93-89)75(103-46-57-36-39-62(88)40-37-57)71(65(109-82)50-107-119(10,11)86(4,5)6)102-47-58-35-38-59-29-23-24-32-61(59)43-58/h14-32,35-40,43,63-66,69-80,82-85H,33-34,41-42,44-51H2,1-13H3/t63-,64+,65-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80-,82-,83-,84-,85+/m1/s1
• InChIKey: KQGYOAKNDFZNSE-KMJJJRIJSA-N
• XLogP: 15.08
• TPSA: 366.08 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.92
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate (CID 72703728) is [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate is CC(=O)CCC(=O)O[C@@H]1[C@@H]2OC[C@H](O2)[C@@H](O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@H]4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc5ccc6ccccc6c5)[C@H](OCc5ccc(Br)cc5)[C@H]4N=[N+]=[N-])[C@H](OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H](OC(=O)CCC(C)=O)[C@H]2N=[N+]=[N-])[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate?

The InChIKey is KQGYOAKNDFZNSE-KMJJJRIJSA-N. The full InChI is InChI=1S/C87H109BrN6O24Si2/c1-52(95)33-41-67(98)113-76-70(92-94-90)83(117-74-64-49-106-84(111-64)79(114-68(99)42-34-53(2)96)77(74)104-44-55-25-17-14-18-26-55)110-66(51-108-120(12,13)87(7,8)9)72(76)118-85-80(115-81(100)60-30-21-16-22-31-60)78(105-45-56-27-19-15-20-28-56)73(63(112-85)48-101-54(3)97)116-82-69(91-93-89)75(103-46-57-36-39-62(88)40-37-57)71(65(109-82)50-107-119(10,11)86(4,5)6)102-47-58-35-38-59-29-23-24-32-61(59)43-58/h14-32,35-40,43,63-66,69-80,82-85H,33-34,41-42,44-51H2,1-13H3/t63-,64+,65-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80-,82-,83-,84-,85+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate?

[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 1758.92 g/mol, XLogP of 15.08, 38 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-6-[[(1S,2R,3S,4S,5R)-4-(4-oxopentanoyloxy)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 72703728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).